#------------------------------------------------------------------------------
#$Date: 2016-04-05 18:31:05 +0300 (Tue, 05 Apr 2016) $
#$Revision: 181615 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/45/7224500.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7224500
loop_
_publ_author_name
'Xiao, Yu'
'Wang, Shuai-Hua'
'Zhao, Ya-Ping'
'Zheng, Fa-Kun'
'Guo, Guo-Cong'
_publ_section_title
;
 Fluorescence and photochromic properties of a series of new Zn(ii)/Cd(ii)
 coordination compounds with a flexible semi-rigid tetrazole--viologen
 derivative
;
_journal_issue                   14
_journal_name_full               CrystEngComm
_journal_page_first              2524
_journal_paper_doi               10.1039/C6CE00317F
_journal_volume                  18
_journal_year                    2016
_chemical_formula_moiety         '[ZnCl(N3)(tzmb)]n'
_chemical_formula_sum            'C12 H10 Cl N9 Zn'
_chemical_formula_weight         381.11
_chemical_melting_point          ?
_chemical_name_common            '[ZnCl(N3)(tzmb)]n'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_block_doi                 10.5517/cc13kjz5
_audit_creation_method           SHELXL-2014/6
_audit_update_record
;
2016-02-22 deposited with the CCDC.
2016-03-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.790(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.372(4)
_cell_length_b                   21.350(11)
_cell_length_c                   9.953(6)
_cell_measurement_reflns_used    3824
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4701
_cell_measurement_theta_min      2.1265
_cell_volume                     1507.4(14)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_publication_material  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/6 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'Rigaku Mercury CCD'
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0191
_diffrn_reflns_av_unetI/netI     0.0194
_diffrn_reflns_Laue_measured_fraction_full 0.972
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            9020
_diffrn_reflns_point_group_measured_fraction_full 0.972
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.498
_diffrn_reflns_theta_min         2.331
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.820
_exptl_absorpt_correction_T_max  0.761
_exptl_absorpt_correction_T_min  0.607
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sphere (Rigaku CrystalClear)'
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.679
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             768
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.370
_refine_diff_density_min         -0.445
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         2725
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0405
_refine_ls_R_factor_gt           0.0376
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0481P)²+2.5662P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1000
_refine_ls_wR_factor_ref         0.1021
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2526
_reflns_number_total             2725
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6ce00317f2.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7224500--7224503.cif.
;
_cod_database_code               7224500
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelxl_version_number           2014/6
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Zn1 Zn 0.08908(5) 0.32355(2) 0.88482(4) 0.03271(15) Uani 1 1 d . .
Cl1 Cl 0.18280(15) 0.42220(4) 0.89803(11) 0.0540(3) Uani 1 1 d . .
N1 N 0.2037(4) 0.27819(11) 1.0679(3) 0.0319(6) Uani 1 1 d . .
N2 N 0.0852(4) 0.24793(12) 1.1266(3) 0.0358(6) Uani 1 1 d . .
N3 N 0.1876(4) 0.22719(12) 1.2479(3) 0.0357(6) Uani 1 1 d . .
N4 N 0.3700(4) 0.24268(13) 1.2717(3) 0.0382(6) Uani 1 1 d . .
N5 N 0.6186(4) 0.35474(12) 1.2311(3) 0.0337(6) Uani 1 1 d . .
N6 N 0.8280(6) 0.61209(17) 1.6942(4) 0.0637(10) Uani 1 1 d . .
N7 N -0.1920(5) 0.31614(16) 0.8255(4) 0.0537(9) Uani 1 1 d . .
N8 N -0.2730(5) 0.35441(19) 0.8414(4) 0.0542(9) Uani 1 1 d . .
N9 N -0.3731(7) 0.3972(2) 0.8599(7) 0.1009(17) Uani 1 1 d . .
C1 C 0.3758(4) 0.27433(13) 1.1581(3) 0.0303(6) Uani 1 1 d . .
C2 C 0.5530(5) 0.30076(16) 1.1361(4) 0.0383(7) Uani 1 1 d . .
H2A H 0.6498 0.2687 1.1539 0.046 Uiso 1 1 calc R U
H2B H 0.5305 0.3143 1.0399 0.046 Uiso 1 1 calc R U
C3 C 0.5724(5) 0.41316(16) 1.1855(4) 0.0459(9) Uani 1 1 d . .
H3A H 0.5088 0.4197 1.0922 0.055 Uiso 1 1 calc R U
C4 C 0.7125(6) 0.34433(17) 1.3650(4) 0.0479(9) Uani 1 1 d . .
H4A H 0.7439 0.3036 1.3961 0.057 Uiso 1 1 calc R U
C5 C 0.7626(6) 0.39388(16) 1.4562(4) 0.0472(9) Uani 1 1 d . .
H5A H 0.8309 0.3863 1.5481 0.057 Uiso 1 1 calc R U
C6 C 0.6170(5) 0.46331(15) 1.2733(4) 0.0437(8) Uani 1 1 d . .
H6A H 0.5829 0.5034 1.2390 0.052 Uiso 1 1 calc R U
C7 C 0.7126(4) 0.45538(14) 1.4131(3) 0.0325(7) Uani 1 1 d . .
C8 C 0.7556(5) 0.50943(15) 1.5101(4) 0.0351(7) Uani 1 1 d . .
C9 C 0.7153(7) 0.57020(17) 1.4631(4) 0.0587(11) Uani 1 1 d . .
H9A H 0.6646 0.5783 1.3685 0.070 Uiso 1 1 calc R U
C10 C 0.8342(6) 0.50195(18) 1.6512(4) 0.0505(9) Uani 1 1 d . .
H10A H 0.8640 0.4621 1.6883 0.061 Uiso 1 1 calc R U
C11 C 0.8692(7) 0.5538(2) 1.7379(5) 0.0614(11) Uani 1 1 d . .
H11A H 0.9249 0.5474 1.8326 0.074 Uiso 1 1 calc R U
C12 C 0.7517(8) 0.61857(19) 1.5586(5) 0.0700(13) Uani 1 1 d . .
H12A H 0.7200 0.6589 1.5248 0.084 Uiso 1 1 calc R U
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
N7 Zn1 N3 106.96(13) . 4_565
N7 Zn1 N1 111.80(14) . .
N3 Zn1 N1 102.16(11) 4_565 .
N7 Zn1 Cl1 112.02(11) . .
N3 Zn1 Cl1 112.75(9) 4_565 .
N1 Zn1 Cl1 110.72(8) . .
N2 N1 C1 106.7(2) . .
N2 N1 Zn1 117.3(2) . .
C1 N1 Zn1 135.7(2) . .
N3 N2 N1 106.5(3) . .
N2 N3 N4 112.1(2) . .
N2 N3 Zn1 125.3(2) . 4_566
N4 N3 Zn1 122.6(2) . 4_566
C1 N4 N3 103.8(3) . .
C3 N5 C4 120.4(3) . .
C3 N5 C2 119.9(3) . .
C4 N5 C2 119.6(3) . .
C12 N6 C11 115.4(4) . .
N8 N7 Zn1 118.7(3) . .
N7 N8 N9 177.3(5) . .
N4 C1 N1 110.9(3) . .
N4 C1 C2 123.3(3) . .
N1 C1 C2 125.7(3) . .
N5 C2 C1 110.2(3) . .
N5 C3 C6 121.3(3) . .
N5 C4 C5 120.0(3) . .
C4 C5 C7 121.1(3) . .
C3 C6 C7 120.9(3) . .
C6 C7 C5 116.2(3) . .
C6 C7 C8 121.2(3) . .
C5 C7 C8 122.6(3) . .
C10 C8 C9 116.5(3) . .
C10 C8 C7 122.1(3) . .
C9 C8 C7 121.4(3) . .
C12 C9 C8 119.0(4) . .
C8 C10 C11 119.9(4) . .
N6 C11 C10 124.0(4) . .
N6 C12 C9 125.1(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 N7 2.001(4) .
Zn1 N3 2.024(3) 4_565
Zn1 N1 2.033(3) .
Zn1 Cl1 2.2094(14) .
N1 N2 1.342(4) .
N1 C1 1.342(4) .
N2 N3 1.314(4) .
N3 N4 1.342(4) .
N3 Zn1 2.024(3) 4_566
N4 C1 1.328(4) .
N5 C3 1.339(4) .
N5 C4 1.342(5) .
N5 C2 1.486(4) .
N6 C12 1.321(6) .
N6 C11 1.326(6) .
N7 N8 1.049(5) .
N8 N9 1.219(6) .
C1 C2 1.493(4) .
C3 C6 1.364(5) .
C4 C5 1.378(5) .
C5 C7 1.399(5) .
C6 C7 1.388(5) .
C7 C8 1.483(5) .
C8 C10 1.375(5) .
C8 C9 1.384(5) .
C9 C12 1.379(6) .
C10 C11 1.384(6) .
